ENAMINE-ZINC03213179

MMsINC code: MMs01308341

• Type: Neutral
• Formula: C₂₉H₃₁N₃O₃S₃
• SMILES: s1c2c(nc1-c1c3CCCCc3sc1NC(=O)c1ccc(S(=O)(=O)N3CC(CC(C3)C)C)cc1)cccc2
• InChI: InChI=1/C29H31N3O3S3/c1-18-15-19(2)17-32(16-18)38(34,35)21-13-11-20(12-14-21)27(33)31-29-26(22-7-3-5-9-24(22)36-29)28-30-23-8-4-6-10-25(23)37-28/h4,6,8,10-14,18-19H,3,5,7,9,15-17H2,1-2H3,(H,31,33)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=113.856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.783 g/mol
• logS: -8.85071
• SlogP: 6.82244
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655892
• Sterimol/B1: 2.82672
• Sterimol/B2: 3.51324
• Sterimol/B3: 6.48015
• Sterimol/B4: 10.5557
• Sterimol/L: 19.3578

Surface and Volume Properties

• Accessible surface: 808.677
• Positive charged surface: 493.148
• Negative charged surface: 315.53
• Volume: 510.25
• Hydrophobic surface: 668.347
• Hydrophilic surface: 140.33

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0